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Compound Detail

CHEMBL458075

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Cc1cccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458075
Phase Preclinical
Structure Type MOL
InChI Key ULPFXBHCUUSHMD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.34
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O
MW 366.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 11000.0 nM 4.96 Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retino... 18650093

Literature References

PubMed DOI Target Context # Activities
18650093 10.1016/j.bmc.2008.07.002 Cyclin-dependent kinase 4/cyclin D1 1
18650093 10.1016/j.bmc.2008.07.002 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine